N-(1-{2-[4-(2-methoxybenzoyl)piperazin-1-yl]-2-oxoethyl}-1H-pyrazol-4-yl)-2-phenoxyacetamide

• ChemBase ID: 498834
• Molecular Formular: C25H27N5O5
• Molecular Mass: 477.51238
• Monoisotopic Mass: 477.20121899
• SMILES: C(=O)(c1c(OC)cccc1)N1CCN(C(=O)Cn2ncc(c2)NC(=O)COc2ccccc2)CC1
• Canonical SMILES: COc1ccccc1C(=O)N1CCN(CC1)C(=O)Cn1ncc(c1)NC(=O)COc1ccccc1
• InChI: InChI=1S/C25H27N5O5/c1-34-22-10-6-5-9-21(22)25(33)29-13-11-28(12-14-29)24(32)17-30-16-19(15-26-30)27-23(31)18-35-20-7-3-2-4-8-20/h2-10,15-16H,11-14,17-18H2,1H3,(H,27,31)
• InChIKey: SQICPYMQOKFZOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{2-[4-(2-methoxybenzoyl)piperazin-1-yl]-2-oxoethyl}-1H-pyrazol-4-yl)-2-phenoxyacetamide
• IUPAC Traditional name: N-(1-{2-[4-(2-methoxybenzoyl)piperazin-1-yl]-2-oxoethyl}pyrazol-4-yl)-2-phenoxyacetamide
• Synonyms: N-(1-{2-[4-(2-methoxybenzoyl)-1-piperazinyl]-2-oxoethyl}-1H-pyrazol-4-yl)-2-phenoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.10289
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0446116
• LogD (pH = 7.4): 1.0445477
• Log P: 1.0446297
• Molar Refractivity: 140.9417 cm^3
• Polarizability: 48.81559 Å^3
• Polar Surface Area: 106.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.24
• LOG S: -4.42
• Polar Surface Area: 106.0 Å^2
• Rotatable Bonds: 7